August 19 - 21, Boston, MA, USA, ACS Fall

Predicting generic methods and retention times for high-throughput chromatography

Daria Jouravleva, Scott Macdonald, Michael McBrien, Eduard Kolovanov

Abstract

In experimental validation of combinatorial libraries, speed and high-throughput are the key. For chromatographic separation or LCMS of the newly synthesized compounds, generic chromatographic methods have been designed to accommodate a widest possible diversity of samples. However, when the sample is not suited to the method, costly instrument downtime slows the analytical process, and often results in rejection of the whole plate or series of compounds.

New ACD/ChromGenius software will advise if methods are viable, and select between available multiple methods. This presentation describes retention time and method selection algorithms used to power the new software computational tool, as well as physicochemical parameters used to model the chromatographic separation.

Download the presentation in PDF format (1.05 Mb) or MS PowerPoint Show format (553 Kb ZIP file).